4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

C22H30ClN3O4 — CID 156612236

IUPAC4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCOCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CCNC(=O)C2CCCCC21
InChIInChI=1S/C22H30ClN3O4/c1-30-15-21(28)26-13-12-25(20(27)14-16-6-8-17(23)9-7-16)11-10-24-22(29)18-4-2-3-5-19(18)26/h6-9,18-19H,2-5,10-15H2,1H3,(H,24,29)
InChIKeyUDXODUOQZVSORB-UHFFFAOYSA-N
MW435.95 g/mol
LogP1.87
Rot. Bonds4

About 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (PubChem CID 156612236) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
PubChem CID156612236
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCOCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CCNC(=O)C2CCCCC21
InChIInChI=1S/C22H30ClN3O4/c1-30-15-21(28)26-13-12-25(20(27)14-16-6-8-17(23)9-7-16)11-10-24-22(29)18-4-2-3-5-19(18)26/h6-9,18-19H,2-5,10-15H2,1H3,(H,24,29)
InChIKeyUDXODUOQZVSORB-UHFFFAOYSA-N
XLogP1.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one with MolForge

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Related Compounds

1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612266
2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
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(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201278
2-(4-chlorophenyl)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 119287935
1-(2-phenylmethoxyacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611876
5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 91765635
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (CID 156612236) is 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is COCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CCNC(=O)C2CCCCC21.
What is the InChIKey of 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The InChIKey is UDXODUOQZVSORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-30-15-21(28)26-13-12-25(20(27)14-16-6-8-17(23)9-7-16)11-10-24-22(29)18-4-2-3-5-19(18)26/h6-9,18-19H,2-5,10-15H2,1H3,(H,24,29).
What are the key properties of 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one has a molecular weight of 435.95 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is sourced from PubChem (CID 156612236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).